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ASINEX-ZINC00914149

 MMsINC code: MMs00217399
Type: Neutral
Formula: C25H24N2O5S2
SMILES:   s1cccc1CN(S(=O)(=O)c1cc2OCCOc2cc1)CC1=Cc2cc(ccc2NC1=O)CC
InChI:   InChI=1/C25H24N2O5S2/c1-2-17-5-7-22-18(12-17)13-19(25(28)26-22)15-27(16-20-4-3-11-33-20)34(29,30)21-6-8-23-24(14-21)32-10-9-31-23/h3-8,11-14H,2,9-10,15-16H2,1H3,(H,26,28)

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Potential Energy
Epot(MMFF94)=73.5554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.608 g/mol  logS: -6.74599  SlogP: 4.57467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.220926  Sterimol/B1: 2.2782  Sterimol/B2: 3.32509  Sterimol/B3: 8.01145
  Sterimol/B4: 8.08817  Sterimol/L: 16.0064 
 
 Surface and Volume Properties
  Accessible surface: 682.545  Positive charged surface: 398.784  Negative charged surface: 283.76  Volume: 436.625
  Hydrophobic surface: 519.748  Hydrophilic surface: 162.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.